(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H32O9S2 — CID 139531665

IUPAC(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1CCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIInChI=1S/C31H32O9S2/c1-16(30(34)35)8-21(32)28-12-19-10-18(23(38-3)14-26(19)41-28)6-5-7-40-25-11-20-13-29(22(33)9-17(2)31(36)37)42-27(20)15-24(25)39-4/h10-17H,5-9H2,1-4H3,(H,34,35)(H,36,37)/t16-,17-/m0/s1
InChIKeyJKGSPWMLCIFXSF-IRXDYDNUSA-N
MW612.72 g/mol
LogP6.73
Rot. Bonds15

About (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139531665) has the molecular formula C31H32O9S2 and a molecular weight of 612.72 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID139531665
Molecular FormulaC31H32O9S2
Molecular Weight612.72 g/mol
Exact Mass612.15
IUPAC Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1CCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIInChI=1S/C31H32O9S2/c1-16(30(34)35)8-21(32)28-12-19-10-18(23(38-3)14-26(19)41-28)6-5-7-40-25-11-20-13-29(22(33)9-17(2)31(36)37)42-27(20)15-24(25)39-4/h10-17H,5-9H2,1-4H3,(H,34,35)(H,36,37)/t16-,17-/m0/s1
InChIKeyJKGSPWMLCIFXSF-IRXDYDNUSA-N
XLogP6.73
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139531665) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1CCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.
What is the InChIKey of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is JKGSPWMLCIFXSF-IRXDYDNUSA-N. The full InChI is InChI=1S/C31H32O9S2/c1-16(30(34)35)8-21(32)28-12-19-10-18(23(38-3)14-26(19)41-28)6-5-7-40-25-11-20-13-29(22(33)9-17(2)31(36)37)42-27(20)15-24(25)39-4/h10-17H,5-9H2,1-4H3,(H,34,35)(H,36,37)/t16-,17-/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 612.72 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).